2-[[7-(3-chloroanilino)-2H-triazolo[4,5-d]pyrimidin-5-yl]amino]butan-1-ol

C14H16ClN7O — CID 68645365

IUPAC2-[[7-(3-chloroanilino)-2H-triazolo[4,5-d]pyrimidin-5-yl]amino]butan-1-ol
SMILESCCC(CO)Nc1nc(Nc2cccc(Cl)c2)c2n[nH]nc2n1
InChIInChI=1S/C14H16ClN7O/c1-2-9(7-23)17-14-18-12(11-13(19-14)21-22-20-11)16-10-5-3-4-8(15)6-10/h3-6,9,23H,2,7H2,1H3,(H3,16,17,18,19,20,21,22)
InChIKeyTXAGJHSNFJMSEL-UHFFFAOYSA-N
MW333.78 g/mol
LogP2.33
Rot. Bonds6

About 2-[[7-(3-chloroanilino)-2H-triazolo[4,5-d]pyrimidin-5-yl]amino]butan-1-ol

2-[[7-(3-chloroanilino)-2H-triazolo[4,5-d]pyrimidin-5-yl]amino]butan-1-ol (PubChem CID 68645365) has the molecular formula C14H16ClN7O and a molecular weight of 333.78 g/mol. Its IUPAC name is 2-[[7-(3-chloroanilino)-2H-triazolo[4,5-d]pyrimidin-5-yl]amino]butan-1-ol.

Molecular Properties

Compound Name2-[[7-(3-chloroanilino)-2H-triazolo[4,5-d]pyrimidin-5-yl]amino]butan-1-ol
PubChem CID68645365
Molecular FormulaC14H16ClN7O
Molecular Weight333.78 g/mol
Exact Mass333.11
IUPAC Name2-[[7-(3-chloroanilino)-2H-triazolo[4,5-d]pyrimidin-5-yl]amino]butan-1-ol
SMILESCCC(CO)Nc1nc(Nc2cccc(Cl)c2)c2n[nH]nc2n1
InChIInChI=1S/C14H16ClN7O/c1-2-9(7-23)17-14-18-12(11-13(19-14)21-22-20-11)16-10-5-3-4-8(15)6-10/h3-6,9,23H,2,7H2,1H3,(H3,16,17,18,19,20,21,22)
InChIKeyTXAGJHSNFJMSEL-UHFFFAOYSA-N
XLogP2.33
TPSA111.64 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.78
LogP ≤ 52.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 2-[[7-(3-chloroanilino)-2H-triazolo[4,5-d]pyrimidin-5-yl]amino]butan-1-ol with MolForge

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Related Compounds

2-[[7-[(2-amino-6-chlorophenyl)methylamino]-2H-triazolo[4,5-d]pyrimidin-5-yl]amino]butan-1-ol
CID 57472238
(2R)-2-[[7-(3-amino-5-chloroanilino)-2H-triazolo[4,5-d]pyrimidin-5-yl]amino]-3-methylbutan-1-ol
CID 10406377
2-chloro-5-[[5-[(1-hydroxy-3-methylbutan-2-yl)amino]-2H-triazolo[4,5-d]pyrimidin-7-yl]amino]benzoic acid
CID 68645406
(2R)-2-[[9-ethyl-6-(3-methoxyanilino)purin-2-yl]amino]butan-1-ol
CID 21039974
2-[[7-(4-chloroanilino)-3-ethyltriazolo[4,5-d]pyrimidin-5-yl]amino]butan-1-ol
CID 68646189
(2R)-2-[[6-(3-nitrosoanilino)-9-propan-2-ylpurin-2-yl]amino]butan-1-ol
CID 89135575
2-[[7-(4-amino-3-chloroanilino)-3-propan-2-yltriazolo[4,5-d]pyrimidin-5-yl]amino]butan-1-ol
CID 68645779
2-[[7-(4-amino-3-chloroanilino)-1,3-di(propan-2-yl)-2H-triazolo[4,5-d]pyrimidin-5-yl]amino]butan-1-ol
CID 68644935
1-[(7-anilino-2H-triazolo[4,5-d]pyrimidin-5-yl)amino]propan-2-ol
CID 57472258
2-chloro-4-[[5-(1-hydroxybutan-2-ylamino)-1,3-di(propan-2-yl)-2H-triazolo[4,5-d]pyrimidin-7-yl]amino]benzoic acid
CID 68645175
2-N-[(2S)-butan-2-yl]-4-N-(3-chlorophenyl)-5-nitropyrimidine-2,4,6-triamine
CID 7509765
3-[[5-(benzylamino)-2H-triazolo[4,5-d]pyrimidin-7-yl]amino]benzenesulfonamide
CID 68645318

Frequently Asked Questions

What is the IUPAC name of 2-[[7-(3-chloroanilino)-2H-triazolo[4,5-d]pyrimidin-5-yl]amino]butan-1-ol?
The IUPAC name of 2-[[7-(3-chloroanilino)-2H-triazolo[4,5-d]pyrimidin-5-yl]amino]butan-1-ol (CID 68645365) is 2-[[7-(3-chloroanilino)-2H-triazolo[4,5-d]pyrimidin-5-yl]amino]butan-1-ol.
What is the SMILES notation for 2-[[7-(3-chloroanilino)-2H-triazolo[4,5-d]pyrimidin-5-yl]amino]butan-1-ol?
The canonical SMILES for 2-[[7-(3-chloroanilino)-2H-triazolo[4,5-d]pyrimidin-5-yl]amino]butan-1-ol is CCC(CO)Nc1nc(Nc2cccc(Cl)c2)c2n[nH]nc2n1.
What is the InChIKey of 2-[[7-(3-chloroanilino)-2H-triazolo[4,5-d]pyrimidin-5-yl]amino]butan-1-ol?
The InChIKey is TXAGJHSNFJMSEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClN7O/c1-2-9(7-23)17-14-18-12(11-13(19-14)21-22-20-11)16-10-5-3-4-8(15)6-10/h3-6,9,23H,2,7H2,1H3,(H3,16,17,18,19,20,21,22).
What are the key properties of 2-[[7-(3-chloroanilino)-2H-triazolo[4,5-d]pyrimidin-5-yl]amino]butan-1-ol?
2-[[7-(3-chloroanilino)-2H-triazolo[4,5-d]pyrimidin-5-yl]amino]butan-1-ol has a molecular weight of 333.78 g/mol, XLogP of 2.33, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[7-(3-chloroanilino)-2H-triazolo[4,5-d]pyrimidin-5-yl]amino]butan-1-ol is sourced from PubChem (CID 68645365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).